2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole

C29H17F7N6O — CID 87785474

IUPAC2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole
SMILESCn1c(-c2ncccc2-c2ccc(F)c(C(F)(F)F)c2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIInChI=1S/C29H17F7N6O/c1-42-23-7-5-16(43-17-8-10-37-22(13-17)26-39-14-24(41-26)29(34,35)36)12-21(23)40-27(42)25-18(3-2-9-38-25)15-4-6-20(30)19(11-15)28(31,32)33/h2-14H,1H3,(H,39,41)
InChIKeySHIRUPPECFEOLF-UHFFFAOYSA-N
MW598.48 g/mol
LogP8.06
Rot. Bonds5

About 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole

2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole (PubChem CID 87785474) has the molecular formula C29H17F7N6O and a molecular weight of 598.48 g/mol. Its IUPAC name is 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole.

Molecular Properties

Compound Name2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole
PubChem CID87785474
Molecular FormulaC29H17F7N6O
Molecular Weight598.48 g/mol
Exact Mass598.14
IUPAC Name2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole
SMILESCn1c(-c2ncccc2-c2ccc(F)c(C(F)(F)F)c2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIInChI=1S/C29H17F7N6O/c1-42-23-7-5-16(43-17-8-10-37-22(13-17)26-39-14-24(41-26)29(34,35)36)12-21(23)40-27(42)25-18(3-2-9-38-25)15-4-6-20(30)19(11-15)28(31,32)33/h2-14H,1H3,(H,39,41)
InChIKeySHIRUPPECFEOLF-UHFFFAOYSA-N
XLogP8.06
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.48
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole?
The IUPAC name of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole (CID 87785474) is 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole.
What is the SMILES notation for 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole?
The canonical SMILES for 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole is Cn1c(-c2ncccc2-c2ccc(F)c(C(F)(F)F)c2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21.
What is the InChIKey of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole?
The InChIKey is SHIRUPPECFEOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F7N6O/c1-42-23-7-5-16(43-17-8-10-37-22(13-17)26-39-14-24(41-26)29(34,35)36)12-21(23)40-27(42)25-18(3-2-9-38-25)15-4-6-20(30)19(11-15)28(31,32)33/h2-14H,1H3,(H,39,41).
What are the key properties of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole?
2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole has a molecular weight of 598.48 g/mol, XLogP of 8.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazole is sourced from PubChem (CID 87785474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).